[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate
PubChem CID: 162870505
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C37H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGRPEASUEYQPFC-LQQNVQPXSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -4.721 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.197 |
| Compound Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 644.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.023445200000002 |
| Inchi | InChI=1S/C37H56O9/c1-18(2)27-22-15-19(3)29-33(7)13-14-36-17-35(36)12-11-25(44-30-28(43-20(4)38)26(40)21(39)16-42-30)32(5,6)23(35)9-10-24(36)34(33,8)31(41)37(29,45-22)46-27/h19,21-31,39-41H,1,9-17H2,2-8H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,33-,34-,35-,36+,37+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C)C)O2)C(=C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dicranopteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phytolacca Dioica (Plant) Rel Props:Source_db:cmaup_ingredients